trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid

C25H25ClN2O6S2 — CID 67525930

IUPACtrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1[C@@H]1C[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C25H25ClN2O6S2/c1-24(2,3)34-23(31)27-19-7-5-4-6-17(19)18-14-25(18,22(29)30)28-36(32,33)21-13-12-20(35-21)15-8-10-16(26)11-9-15/h4-13,18,28H,14H2,1-3H3,(H,27,31)(H,29,30)/t18-,25+/m0/s1
InChIKeyDZIMETSIZQONKA-AVRWGWEMSA-N
MW549.07 g/mol
LogP5.70
Rot. Bonds7

About trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67525930) has the molecular formula C25H25ClN2O6S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID67525930
Molecular FormulaC25H25ClN2O6S2
Molecular Weight549.07 g/mol
Exact Mass548.08
IUPAC Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1[C@@H]1C[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C25H25ClN2O6S2/c1-24(2,3)34-23(31)27-19-7-5-4-6-17(19)18-14-25(18,22(29)30)28-36(32,33)21-13-12-20(35-21)15-8-10-16(26)11-9-15/h4-13,18,28H,14H2,1-3H3,(H,27,31)(H,29,30)/t18-,25+/m0/s1
InChIKeyDZIMETSIZQONKA-AVRWGWEMSA-N
XLogP5.70
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid (CID 67525930) is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)Nc1ccccc1[C@@H]1C[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DZIMETSIZQONKA-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H25ClN2O6S2/c1-24(2,3)34-23(31)27-19-7-5-4-6-17(19)18-14-25(18,22(29)30)28-36(32,33)21-13-12-20(35-21)15-8-10-16(26)11-9-15/h4-13,18,28H,14H2,1-3H3,(H,27,31)(H,29,30)/t18-,25+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 549.07 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).